1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

C18H21F3N4OS — CID 46942848

IUPAC1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNC(c1csc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1)C1CCCCC1
InChIInChI=1S/C18H21F3N4OS/c19-18(20,21)12-7-4-8-13(9-12)23-16(26)25-17-24-14(10-27-17)15(22)11-5-2-1-3-6-11/h4,7-11,15H,1-3,5-6,22H2,(H2,23,24,25,26)
InChIKeyBANJGAPGMMBSJO-UHFFFAOYSA-N
MW398.45 g/mol
LogP5.39
Rot. Bonds4

About 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 46942848) has the molecular formula C18H21F3N4OS and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID46942848
Molecular FormulaC18H21F3N4OS
Molecular Weight398.45 g/mol
Exact Mass398.14
IUPAC Name1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNC(c1csc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1)C1CCCCC1
InChIInChI=1S/C18H21F3N4OS/c19-18(20,21)12-7-4-8-13(9-12)23-16(26)25-17-24-14(10-27-17)15(22)11-5-2-1-3-6-11/h4,7-11,15H,1-3,5-6,22H2,(H2,23,24,25,26)
InChIKeyBANJGAPGMMBSJO-UHFFFAOYSA-N
XLogP5.39
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 46942848) is 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is NC(c1csc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1)C1CCCCC1.
What is the InChIKey of 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is BANJGAPGMMBSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4OS/c19-18(20,21)12-7-4-8-13(9-12)23-16(26)25-17-24-14(10-27-17)15(22)11-5-2-1-3-6-11/h4,7-11,15H,1-3,5-6,22H2,(H2,23,24,25,26).
What are the key properties of 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 398.45 g/mol, XLogP of 5.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46942848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).